> After reading the papers about the positive extra-point approach in the
> AMBER general force field (GAFF) (*Ibrahim, J. Phys. Chem. B, 2012, 116,
> 3659-3669*) and the polarizable ellipsoidal approach (*Liu et. al, JCC,
> 2013, 34, 2032-2040*), we would like to try these force fields in our free
> energy calculation cases, if possible. However, we didn't find these force
> fields in the current AMBER 14 settings. Could anyone enlighten? Thanks!
That is true. If you carefully look at those papers, they talk about
"AMBER compatible" force fields, not necessarily those *implemented* in
AMBER. The first paper did the empirical calculations with a QM program
and the second did not mention implementation details or code used. It
may be possible to implement these in AMBER, but it will be challenging,
especially as details in the papers are somewhat sparse. I would suggest
contacting the authors.
--tec3
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Received on Tue Sep 22 2015 - 16:30:03 PDT
